Incorporation of a rovibrational analysis of oc-h2o into 6-d morphed potentials of the complex
Rivera-Rivera, Luis A.
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https://hdl.handle.net/2142/91272
Description
Title
Incorporation of a rovibrational analysis of oc-h2o into 6-d morphed potentials of the complex
Author(s)
Rivera-Rivera, Luis A.
Contributor(s)
Coudert, L. H.
Bevan, John W.
Lucchese, Robert R.
Leonov, Igor I.
McElmurry, Blake A.
Springer, Sean D.
Issue Date
2016-06-21
Keyword(s)
Theory and Computation
Abstract
Rovibrational transitions associated with tunneling states in the water bending vibration in OC-H$_2$O and other available spectroscopic data are included in generation of 6-D morphed potentials of the complex. Six-dimension \textit{ab initio} interaction potentials are initially calculated for the complex to provided the initial functions for the potential morphing. The available spectroscopic data is then used to fit and generate 6-D morphed potentials. Previous prediction of the \textit{D}$_0$ of the complex will be incorporated in the analysis. Finally, intermolecular frequencies of the complex will be predicted using the 6-D morphed potentials involving the CO stretching and the H$_2$O bending vibrations.
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